[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate

C17H11N3O5S — CID 50908055

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C17H11N3O5S/c21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11/h1-10H,(H,18,19,21)
InChIKeySDCMHTJLWITDNP-UHFFFAOYSA-N
MW369.36 g/mol
LogP3.52
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate (PubChem CID 50908055) has the molecular formula C17H11N3O5S and a molecular weight of 369.36 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate
PubChem CID50908055
Molecular FormulaC17H11N3O5S
Molecular Weight369.36 g/mol
Exact Mass369.04
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate
SMILESO=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1
InChIInChI=1S/C17H11N3O5S/c21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11/h1-10H,(H,18,19,21)
InChIKeySDCMHTJLWITDNP-UHFFFAOYSA-N
XLogP3.52
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate (CID 50908055) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate is O=C(Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1)c1ccccc1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate?
The InChIKey is SDCMHTJLWITDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O5S/c21-15(19-17-18-10-14(26-17)20(23)24)12-8-4-5-9-13(12)25-16(22)11-6-2-1-3-7-11/h1-10H,(H,18,19,21).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate has a molecular weight of 369.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] benzoate is sourced from PubChem (CID 50908055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).